#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:52:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179351 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/48/4324816.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4324816
loop_
_publ_author_name
'Jordan L. Arthur'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joel S. Miller'
_publ_section_title
;
 Stabilization of Magnetic Ordering Observed for the Bridging NCN Group
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2735
_journal_page_last               2737
_journal_paper_doi               10.1021/ic200083j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         C54H32MnN8(0.125(CH2Cl2))
_chemical_formula_sum            'C54.13 H32.25 Cl0.25 Mn N8'
_chemical_formula_weight         858.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.230(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6731(15)
_cell_length_b                   22.610(2)
_cell_length_c                   11.5115(9)
_cell_measurement_reflns_used    6603
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.57
_cell_measurement_theta_min      3.91
_cell_volume                     4393.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19749
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         63.81
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    2.953
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_correction_T_min  0.4424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Dark-Brown
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       Blade
_exptl_crystal_F_000             1769
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_platon_squeeze_details
; 
 SQUEEZE found two voids containing half of a disordered dichloromethane 
 molecule. Its formula was added to the formula for the unit-cell and its 
 electron density removed. 
;
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                5367
_reflns_number_total             7074
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic200083j_si_001.cif
_cod_data_source_block           jsm167
_cod_original_cell_volume        4393.5(6)
_cod_database_code               4324816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.27208(3) 0.19878(2) -0.03264(4) 0.01879(15) Uani 1 1 d .
N1 N 0.37348(14) 0.24160(11) -0.0189(2) 0.0226(6) Uani 1 1 d .
N2 N 0.33137(14) 0.12431(11) 0.0330(2) 0.0220(6) Uani 1 1 d .
N3 N 0.17060(14) 0.15538(11) -0.0535(2) 0.0201(5) Uani 1 1 d .
N4 N 0.21173(15) 0.27193(10) -0.1071(2) 0.0206(5) Uani 1 1 d .
N5 N 0.26123(15) 0.17403(11) -0.2382(2) 0.0221(6) Uani 1 1 d .
N6 N 0.27651(15) 0.26485(11) -0.3495(2) 0.0226(6) Uani 1 1 d .
N7 N 0.0161(2) 0.02823(15) -0.7433(3) 0.0470(8) Uani 1 1 d .
N8 N 0.1127(2) -0.10007(15) -0.4634(3) 0.0499(9) Uani 1 1 d .
C1 C 0.38295(19) 0.30256(14) -0.0209(3) 0.0251(7) Uani 1 1 d .
C2 C 0.4654(2) 0.31615(15) 0.0246(3) 0.0333(8) Uani 1 1 d .
H2 H 0.4882 0.3546 0.0365 0.040 Uiso 1 1 calc R
C3 C 0.5050(2) 0.26470(15) 0.0476(3) 0.0376(9) Uani 1 1 d .
H3 H 0.5610 0.2601 0.0749 0.045 Uiso 1 1 calc R
C4 C 0.44772(18) 0.21810(15) 0.0234(3) 0.0286(7) Uani 1 1 d .
C5 C 0.46598(19) 0.15816(15) 0.0466(3) 0.0324(8) Uani 1 1 d .
C6 C 0.41050(18) 0.11468(14) 0.0491(3) 0.0265(7) Uani 1 1 d .
C7 C 0.4280(2) 0.05391(14) 0.0756(3) 0.0318(8) Uani 1 1 d .
H7 H 0.4782 0.0355 0.0883 0.038 Uiso 1 1 calc R
C8 C 0.36070(19) 0.02702(14) 0.0794(3) 0.0261(7) Uani 1 1 d .
H8 H 0.3548 -0.0136 0.0959 0.031 Uiso 1 1 calc R
C9 C 0.29958(18) 0.07114(13) 0.0542(2) 0.0221(7) Uani 1 1 d .
C10 C 0.22036(18) 0.06024(14) 0.0427(2) 0.0232(7) Uani 1 1 d .
C11 C 0.15998(18) 0.10090(13) -0.0058(2) 0.0220(7) Uani 1 1 d .
C12 C 0.07746(19) 0.08939(14) -0.0290(3) 0.0282(7) Uani 1 1 d .
H12 H 0.0543 0.0559 -0.0032 0.034 Uiso 1 1 calc R
C13 C 0.03851(19) 0.13574(14) -0.0952(3) 0.0288(7) Uani 1 1 d .
H13 H -0.0173 0.1401 -0.1261 0.035 Uiso 1 1 calc R
C14 C 0.09604(17) 0.17671(14) -0.1100(2) 0.0224(7) Uani 1 1 d .
C15 C 0.07720(18) 0.23047(14) -0.1724(2) 0.0226(7) Uani 1 1 d .
C16 C 0.13294(18) 0.27405(13) -0.1731(2) 0.0216(7) Uani 1 1 d .
C17 C 0.11579(19) 0.33114(14) -0.2300(3) 0.0256(7) Uani 1 1 d .
H17 H 0.0665 0.3437 -0.2837 0.031 Uiso 1 1 calc R
C18 C 0.18226(19) 0.36323(14) -0.1932(3) 0.0247(7) Uani 1 1 d .
H18 H 0.1880 0.4033 -0.2138 0.030 Uiso 1 1 calc R
C19 C 0.24324(18) 0.32668(13) -0.1174(2) 0.0218(7) Uani 1 1 d .
C20 C 0.32176(18) 0.34266(14) -0.0672(2) 0.0239(7) Uani 1 1 d .
C21 C 0.5510(2) 0.14061(15) 0.0767(4) 0.0407(9) Uani 1 1 d .
C22 C 0.5895(2) 0.14076(17) -0.0119(4) 0.0495(10) Uani 1 1 d .
H22 H 0.5612 0.1514 -0.0929 0.059 Uiso 1 1 calc R
C23 C 0.6685(3) 0.12564(19) 0.0160(5) 0.0616(13) Uani 1 1 d .
H23 H 0.6941 0.1254 -0.0459 0.074 Uiso 1 1 calc R
C24 C 0.7099(3) 0.11099(19) 0.1325(6) 0.0709(16) Uani 1 1 d .
H24 H 0.7641 0.1001 0.1519 0.085 Uiso 1 1 calc R
C25 C 0.6727(3) 0.1121(3) 0.2210(6) 0.091(2) Uani 1 1 d .
H25 H 0.7017 0.1033 0.3028 0.109 Uiso 1 1 calc R
C26 C 0.5934(2) 0.1261(2) 0.1923(5) 0.0739(16) Uani 1 1 d .
H26 H 0.5679 0.1255 0.2543 0.089 Uiso 1 1 calc R
C27 C 0.19864(18) -0.00054(14) 0.0752(3) 0.0248(7) Uani 1 1 d .
C28 C 0.22842(19) -0.02190(14) 0.1938(3) 0.0264(7) Uani 1 1 d .
H28 H 0.2604 0.0029 0.2557 0.032 Uiso 1 1 calc R
C29 C 0.21153(19) -0.07903(15) 0.2215(3) 0.0332(8) Uani 1 1 d .
H29 H 0.2321 -0.0934 0.3023 0.040 Uiso 1 1 calc R
C30 C 0.16506(19) -0.11512(15) 0.1324(3) 0.0348(8) Uani 1 1 d .
H30 H 0.1544 -0.1546 0.1514 0.042 Uiso 1 1 calc R
C31 C 0.1340(2) -0.09404(15) 0.0156(3) 0.0354(8) Uani 1 1 d .
H31 H 0.1015 -0.1188 -0.0458 0.042 Uiso 1 1 calc R
C32 C 0.14998(19) -0.03698(15) -0.0122(3) 0.0303(8) Uani 1 1 d .
H32 H 0.1273 -0.0225 -0.0924 0.036 Uiso 1 1 calc R
C33 C -0.00750(18) 0.24244(13) -0.2365(3) 0.0245(7) Uani 1 1 d .
C34 C -0.0453(2) 0.2168(2) -0.3459(4) 0.0650(15) Uani 1 1 d .
H34 H -0.0165 0.1915 -0.3833 0.078 Uiso 1 1 calc R
C35 C -0.1248(3) 0.2270(2) -0.4032(4) 0.0710(16) Uani 1 1 d .
H35 H -0.1496 0.2087 -0.4794 0.085 Uiso 1 1 calc R
C36 C -0.1676(2) 0.26227(15) -0.3528(3) 0.0358(8) Uani 1 1 d .
H36 H -0.2219 0.2698 -0.3935 0.043 Uiso 1 1 calc R
C37 C -0.1320(2) 0.28705(19) -0.2429(4) 0.0490(11) Uani 1 1 d .
H37 H -0.1616 0.3114 -0.2051 0.059 Uiso 1 1 calc R
C38 C -0.0525(2) 0.27693(19) -0.1861(3) 0.0479(11) Uani 1 1 d .
H38 H -0.0284 0.2947 -0.1092 0.058 Uiso 1 1 calc R
C39 C 0.34267(19) 0.40686(13) -0.0636(3) 0.0244(7) Uani 1 1 d .
C40 C 0.3103(2) 0.44526(15) 0.0027(3) 0.0369(9) Uani 1 1 d .
H40 H 0.2732 0.4307 0.0410 0.044 Uiso 1 1 calc R
C41 C 0.3314(3) 0.50479(16) 0.0141(3) 0.0444(10) Uani 1 1 d .
H41 H 0.3089 0.5306 0.0601 0.053 Uiso 1 1 calc R
C42 C 0.3848(2) 0.52613(16) -0.0415(3) 0.0424(10) Uani 1 1 d .
H42 H 0.4002 0.5665 -0.0326 0.051 Uiso 1 1 calc R
C43 C 0.4162(2) 0.48860(15) -0.1105(3) 0.0349(9) Uani 1 1 d .
H43 H 0.4524 0.5035 -0.1500 0.042 Uiso 1 1 calc R
C44 C 0.39479(18) 0.42949(14) -0.1221(3) 0.0278(7) Uani 1 1 d .
H44 H 0.4160 0.4041 -0.1705 0.033 Uiso 1 1 calc R
C45 C 0.26856(18) 0.22192(14) -0.2991(2) 0.0218(7) Uani 1 1 d .
C46 C 0.20395(18) 0.13389(13) -0.3032(2) 0.0225(7) Uani 1 1 d .
C47 C 0.14359(18) 0.14932(14) -0.4081(3) 0.0246(7) Uani 1 1 d .
H47 H 0.1382 0.1893 -0.4347 0.029 Uiso 1 1 calc R
C48 C 0.0920(2) 0.10741(15) -0.4730(3) 0.0318(8) Uani 1 1 d .
H48 H 0.0519 0.1185 -0.5448 0.038 Uiso 1 1 calc R
C49 C 0.0980(2) 0.04847(15) -0.4342(3) 0.0341(8) Uani 1 1 d .
C50 C 0.1553(2) 0.03311(15) -0.3275(3) 0.0320(8) Uani 1 1 d .
H50 H 0.1588 -0.0065 -0.2990 0.038 Uiso 1 1 calc R
C51 C 0.20747(19) 0.07519(14) -0.2623(3) 0.0257(7) Uani 1 1 d .
H51 H 0.2462 0.0643 -0.1888 0.031 Uiso 1 1 calc R
C52 C 0.0262(2) 0.01483(15) -0.6448(3) 0.0328(8) Uani 1 1 d .
C53 C 0.0423(2) 0.00151(16) -0.5131(3) 0.0378(9) Uani 1 1 d .
C54 C 0.0795(2) -0.05746(16) -0.4905(3) 0.0339(8) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Mn1 N1 177.66(10) . .
N3 Mn1 N2 89.03(10) . .
N1 Mn1 N2 91.18(10) . .
N3 Mn1 N4 90.51(10) . .
N1 Mn1 N4 89.16(10) . .
N2 Mn1 N4 177.09(9) . .
N3 Mn1 N6 94.19(10) . 4_566
N1 Mn1 N6 88.11(10) . 4_566
N2 Mn1 N6 94.85(9) . 4_566
N4 Mn1 N6 88.04(9) . 4_566
N3 Mn1 N5 87.72(9) . .
N1 Mn1 N5 89.95(9) . .
N2 Mn1 N5 93.23(9) . .
N4 Mn1 N5 83.89(9) . .
N6 Mn1 N5 171.73(9) 4_566 .
C4 N1 C1 106.5(3) . .
C4 N1 Mn1 125.7(2) . .
C1 N1 Mn1 126.0(2) . .
C6 N2 C9 106.9(2) . .
C6 N2 Mn1 125.5(2) . .
C9 N2 Mn1 127.1(2) . .
C14 N3 C11 106.1(2) . .
C14 N3 Mn1 125.9(2) . .
C11 N3 Mn1 127.8(2) . .
C16 N4 C19 106.9(2) . .
C16 N4 Mn1 125.8(2) . .
C19 N4 Mn1 126.7(2) . .
C45 N5 C46 114.7(2) . .
C45 N5 Mn1 110.13(18) . .
C46 N5 Mn1 121.06(18) . .
C45 N6 Mn1 143.2(2) . 4_565
N1 C1 C20 124.7(3) . .
N1 C1 C2 108.8(3) . .
C20 C1 C2 126.4(3) . .
C3 C2 C1 107.6(3) . .
C3 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
C2 C3 C4 107.6(3) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
N1 C4 C5 126.0(3) . .
N1 C4 C3 109.5(3) . .
C5 C4 C3 124.5(3) . .
C6 C5 C4 124.2(3) . .
C6 C5 C21 118.3(3) . .
C4 C5 C21 117.4(3) . .
N2 C6 C5 125.4(3) . .
N2 C6 C7 109.3(3) . .
C5 C6 C7 125.2(3) . .
C8 C7 C6 107.7(3) . .
C8 C7 H7 126.1 . .
C6 C7 H7 126.1 . .
C7 C8 C9 107.4(3) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
N2 C9 C10 126.2(3) . .
N2 C9 C8 108.7(3) . .
C10 C9 C8 124.9(3) . .
C9 C10 C11 123.5(3) . .
C9 C10 C27 117.6(3) . .
C11 C10 C27 118.7(3) . .
N3 C11 C10 124.6(3) . .
N3 C11 C12 109.8(3) . .
C10 C11 C12 125.0(3) . .
C13 C12 C11 106.5(3) . .
C13 C12 H12 126.7 . .
C11 C12 H12 126.7 . .
C12 C13 C14 108.0(3) . .
C12 C13 H13 126.0 . .
C14 C13 H13 126.0 . .
N3 C14 C15 126.6(3) . .
N3 C14 C13 109.5(3) . .
C15 C14 C13 123.8(3) . .
C16 C15 C14 123.7(3) . .
C16 C15 C33 118.5(3) . .
C14 C15 C33 117.7(3) . .
N4 C16 C15 125.0(3) . .
N4 C16 C17 109.0(3) . .
C15 C16 C17 125.6(3) . .
C18 C17 C16 107.2(3) . .
C18 C17 H17 126.4 . .
C16 C17 H17 126.4 . .
C17 C18 C19 108.2(3) . .
C17 C18 H18 125.9 . .
C19 C18 H18 125.9 . .
N4 C19 C20 125.4(3) . .
N4 C19 C18 108.7(3) . .
C20 C19 C18 125.8(3) . .
C19 C20 C1 124.0(3) . .
C19 C20 C39 118.3(3) . .
C1 C20 C39 117.7(3) . .
C26 C21 C22 118.3(4) . .
C26 C21 C5 121.0(4) . .
C22 C21 C5 120.6(3) . .
C23 C22 C21 120.8(4) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C24 C23 C22 119.9(5) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 119.5(4) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C24 C25 C26 120.3(5) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C21 C26 C25 121.1(5) . .
C21 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C32 C27 C28 118.5(3) . .
C32 C27 C10 120.9(3) . .
C28 C27 C10 120.6(3) . .
C29 C28 C27 120.3(3) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C30 C29 C28 120.2(3) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C30 C31 120.0(3) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C32 120.0(3) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 C27 121.0(3) . .
C31 C32 H32 119.5 . .
C27 C32 H32 119.5 . .
C38 C33 C34 116.6(3) . .
C38 C33 C15 121.5(3) . .
C34 C33 C15 121.8(3) . .
C33 C34 C35 121.3(4) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C36 C35 C34 121.0(4) . .
C36 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
C35 C36 C37 118.9(3) . .
C35 C36 H36 120.5 . .
C37 C36 H36 120.5 . .
C36 C37 C38 119.9(4) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C33 C38 C37 122.2(3) . .
C33 C38 H38 118.9 . .
C37 C38 H38 118.9 . .
C40 C39 C44 118.5(3) . .
C40 C39 C20 119.0(3) . .
C44 C39 C20 122.5(3) . .
C39 C40 C41 121.0(4) . .
C39 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
C42 C41 C40 119.8(4) . .
C42 C41 H41 120.1 . .
C40 C41 H41 120.1 . .
C41 C42 C43 119.9(3) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C44 C43 C42 120.2(3) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C39 120.7(3) . .
C43 C44 H44 119.7 . .
C39 C44 H44 119.7 . .
N6 C45 N5 177.9(3) . .
C47 C46 N5 123.1(3) . .
C47 C46 C51 118.2(3) . .
N5 C46 C51 118.7(3) . .
C48 C47 C46 120.8(3) . .
C48 C47 H47 119.6 . .
C46 C47 H47 119.6 . .
C47 C48 C49 120.5(3) . .
C47 C48 H48 119.7 . .
C49 C48 H48 119.7 . .
C50 C49 C48 119.2(3) . .
C50 C49 C53 121.3(3) . .
C48 C49 C53 119.4(3) . .
C51 C50 C49 120.3(3) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C50 C51 C46 120.8(3) . .
C50 C51 H51 119.6 . .
C46 C51 H51 119.6 . .
N7 C52 C53 175.8(4) . .
C54 C53 C52 107.7(3) . .
C54 C53 C49 110.1(3) . .
C52 C53 C49 110.8(3) . .
C54 C53 C53 108.6(4) . 3_554
C52 C53 C53 107.0(4) . 3_554
C49 C53 C53 112.6(4) . 3_554
N8 C54 C53 173.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N3 1.996(2) .
Mn1 N1 2.001(2) .
Mn1 N2 2.009(2) .
Mn1 N4 2.017(2) .
Mn1 N6 2.242(2) 4_566
Mn1 N5 2.383(2) .
N1 C4 1.365(4) .
N1 C1 1.390(4) .
N2 C6 1.373(4) .
N2 C9 1.379(4) .
N3 C14 1.373(4) .
N3 C11 1.384(4) .
N4 C16 1.375(4) .
N4 C19 1.377(4) .
N5 C45 1.317(4) .
N5 C46 1.400(4) .
N6 C45 1.160(4) .
N6 Mn1 2.242(2) 4_565
N7 C52 1.135(4) .
N8 C54 1.123(5) .
C1 C20 1.391(4) .
C1 C2 1.429(4) .
C2 C3 1.343(5) .
C2 H2 0.9500 .
C3 C4 1.431(5) .
C3 H3 0.9500 .
C4 C5 1.400(5) .
C5 C6 1.395(4) .
C5 C21 1.493(5) .
C6 C7 1.422(4) .
C7 C8 1.349(5) .
C7 H7 0.9500 .
C8 C9 1.435(4) .
C8 H8 0.9500 .
C9 C10 1.389(4) .
C10 C11 1.394(4) .
C10 C27 1.503(4) .
C11 C12 1.427(4) .
C12 C13 1.357(4) .
C12 H12 0.9500 .
C13 C14 1.422(4) .
C13 H13 0.9500 .
C14 C15 1.401(4) .
C15 C16 1.395(4) .
C15 C33 1.485(4) .
C16 C17 1.439(4) .
C17 C18 1.338(4) .
C17 H17 0.9500 .
C18 C19 1.431(4) .
C18 H18 0.9500 .
C19 C20 1.384(4) .
C20 C39 1.496(4) .
C21 C26 1.360(6) .
C21 C22 1.382(6) .
C22 C23 1.380(6) .
C22 H22 0.9500 .
C23 C24 1.365(7) .
C23 H23 0.9500 .
C24 C25 1.365(8) .
C24 H24 0.9500 .
C25 C26 1.379(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.385(4) .
C27 C28 1.396(4) .
C28 C29 1.384(4) .
C28 H28 0.9500 .
C29 C30 1.376(5) .
C29 H29 0.9500 .
C30 C31 1.378(5) .
C30 H30 0.9500 .
C31 C32 1.378(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.360(5) .
C33 C34 1.368(5) .
C34 C35 1.383(5) .
C34 H34 0.9500 .
C35 C36 1.343(5) .
C35 H35 0.9500 .
C36 C37 1.356(5) .
C36 H36 0.9500 .
C37 C38 1.382(5) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.387(5) .
C39 C44 1.390(4) .
C40 C41 1.392(5) .
C40 H40 0.9500 .
C41 C42 1.376(6) .
C41 H41 0.9500 .
C42 C43 1.385(5) .
C42 H42 0.9500 .
C43 C44 1.384(4) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C46 C47 1.398(4) .
C46 C51 1.404(4) .
C47 C48 1.373(4) .
C47 H47 0.9500 .
C48 C49 1.400(5) .
C48 H48 0.9500 .
C49 C50 1.385(5) .
C49 C53 1.547(5) .
C50 C51 1.381(4) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.488(5) .
C53 C54 1.475(5) .
C53 C53 1.612(8) 3_554
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.431 0.750 -0.042 296 11 ' '
2 0.569 0.250 0.031 296 11 ' '
